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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6

Molecular orbital studies in oxidation: Sulfate formation and metal-metal oxide adhesion

The chemical mechanisms for sulfate formation from sodium chloride and sulfur trioxide, which is a product of jet fuel combustion was determined. Molten sodium sulfate leads to hot corrosion of the protective oxide layers on turbine blades. How yttrium dopants in nidkel-aluminum alloys used in turbine blades reduce the spalling rate of protective alumina films and enhance their adhesion was also determined. Two other fulfate mechanisms were deduced and structure of carbon monoxide on a clean chronium and clean platinum-titanium alloys surfaces was determined. All studies were by use of the atom superposition and electron delocalization molecular orbital (ASED-MO) theory. Seven studies were completed. Their titles and abstracts are given.

Anderson, A. B.↗

Solid Hydrogen Experiments for Atomic Propellants

This paper illustrates experiments that were conducted on the formation of solid hydrogen particles in liquid helium. Solid particles of hydrogen were frozen in liquid helium, and observed with a video camera. The solid hydrogen particle sizes, their molecular structure transitions, and their agglomeration times were estimated. article sizes of 1.8 to 4.6 mm (0.07 to 0. 18 in.) were measured. The particle agglomeration times were 0.5 to 11 min, depending on the loading of particles in the dewar. These experiments are the first step toward visually characterizing these particles, and allow designers to understand what issues must be addressed in atomic propellant feed system designs for future aerospace vehicles.

Palaszewski, Bryan↗

Rate of H2 formation on amorphous grains

The rate of formation of molecular hydrogen from hydrogen atoms adsorbed on amorphous grains taken to represent interstellar dust grains is analyzed. Following a brief review of the structure and thermodynamics of amorphous grains and the evidence that interstellar grains are indeed amorphous, consideration is given to the mechanism of formation of H2 molecules by the impact of H atoms on grains with adsorbed H atoms, and it is concluded that on amorphous grains, molecule formation will only occur if H atoms are adsorbed within a distance on the order of 10 A of each other. Rates of H2 formation on single crystal and polycrystalline grains are then calculated and compared with those for amorphous grains, and it is shown that, except for certain temperatures and high H atom densities, the rates of H2 formation on polycrystalline and amorphous grains are up to a few orders of magnitude lower than on single crystals. The results suggest that amorphous grains will lead to H2 clouds with irregular and sharply delineated features in contrast to the more uniform clouds formed on crystalline grains.

Smoluchowski, R.↗

Effects of LDEF flight exposure on selected polymeric films and thermal control coatings

The characterization of polymeric films and thermal control coatings which were exposed for five years and ten months to the low-Earth environment is reported. Changes in solar absorptance, thermal emittance, and transmission are compared to laboratory control specimens. Sputter-deposited metallic coatings are shown to eliminate atomic oxygen erosion of resin matrix composite materials. The effects of long-term atomic oxygen exposure to metallized FEP Teflon film is characterized. Chemical characterization of polymeric films indicates that although surface erosion occurs, the molecular structure of the basic polymeric film has not changed significantly in response to this exposure.

Slemp, Wayne S.↗

Preliminary Work in Obtaining Site-Directed Mutants of Hen Egg White Lysozyme

Protein crystal growth studies are recognized as a critical endeavor in the field of molecular biotechnology. The scientific applications of this field include the understanding of how enzymes function and the accumulation of accurate information of atomic structures, a key factor in the process of rational drug design. NASA has committed substantial investment and resources to the field of protein crystal growth and has conducted many microgravity protein crystal growth experiments aboard shuttle flights. Crystals grown in space tend to be larger, denser and have a more perfect habit and geometry. These improved properties gained in the microgravity environment of space result largely from the reduction of solutal convection, and the elimination of sedimentation at the growing crystal surface. Shuttle experiments have yielded many large, high quality crystals that are suitable for high resolution X-ray diffraction analysis. Examples of biologically important macromolecules which have been successfully crystallized during shuttle missions include: lysozyme, isocitrate lyase, gamma-interferon, insulin, human serum albumin and canavalin. Numerous other examples are also available. In addition to obtaining high quality crystals, investigators are also interested in learning the mechanisms by which the growth events take place. Crystallization experiments indicate that for the enzyme HEWL, measured growth rates do not follow mathematical models for 2D nucleation and dislocation-led growth of tetragonal protein crystals. As has been suggested by the laboratory of Marc L. Pusey, a possible explanation for the disagreement between observation and data is that HEWL tetraconal crystals form by aggregated units of lysozyme in supersaturated solutions. Surface measurement data was shown to fit very well with a model using an octamer unit cell as the growth unit. According to this model, the aggregation pathway and subsequent crystal growth is described by: monomer < ------ > dimer < ------- > tetramer < ------ > octamer < ------ > higher order. It is believed that multimer aggregation of lysozyme occurs by interaction at specific binding sites on the surface of the protein crystals. If the presence of discrete binding sites and the aggregation hypothesis is true, then it follows that the alteration of the binding site(s) should have significant effect on the measurements obtained during growth experiments. Site-directed mutagenesis allows the specific alteration of proteins by replacement, deletion or addition of specific amino acid residues. This report outlines the approach for this strategy and the progress made thus far toward that end.

Holmes, Leonard D.↗

Enhancing The Hyperpolarizabilities Of Finite Polyenes

Improved strategy for exploiting unusual optical properties to enhance molecular hyperpolarizabilities by introducing "defect" quantum-mechanical states and produce molecules switched photochemically or electrochemically between states characterized by different second molecular hyperpolarizabilities. Strategy, conjugation and/or substitution defects, electrically neutral or charged dopant orimpurity atoms or groups thereof, incorporated into finite polyene. Defects in finite polyenes alter second molecular hyperpolarizabilities. Transient large second hyperpolarizabilities attainable in molecules of structure II.

Beratan, David N.↗

LDEF polymeric materials: A summary of Langley characterization

The NASA Long Duration Exposure Facility (LDEF) enabled the exposure of a wide variety of materials to the low earth orbit (LEO) environment. This paper provides a summary of research conducted at the Langley Research Center into the response of selected LDEF polymers to this environment. Materials examined include graphite fiber reinforced epoxy, polysulfone, and additional polyimide matrix composites, films of FEP Teflon, Kapton, several experimental high performance polyimides, and films of more traditional polymers such as poly(vinyl toluene) and polystyrene. Exposure duration was either 10 months or 5.8 years. Flight and control specimens were characterized by a number of analytical techniques including ultraviolet-visible and infrared spectroscopy, thermal analysis, scanning electron and scanning tunneling microscopy, x-ray photoelectron spectroscopy, and, in some instances, selected solution property measurements. Characterized effects were found to be primarily surface phenomena. These effects included atomic oxygen-induced erosion of unprotected surfaces and ultraviolet-induced discoloration and changes in selected molecular level parameters. No gross changes in molecular structure or glass transition temperature were noted. The intent of this characterization is to increase our fundamental knowledge of space environmental effects as an aid in developing new and improved polymers for space application. A secondary objective is to develop benchmarks to enhance our methodology for the ground-based simulation of environmental effects so that polymer performance in space can be more reliably predicted.

Young, Philip R.↗

Development of High Quantum Efficiency UV/Blue Photocathode Epitaxial Semiconductor Heterostructures for Scintillation and Cherenkov Radiation Detection

The primary goal of this research project was to further extend the use of advanced heteroepitaxial-semiconductor crystal growth techniques such as molecular beam epitaxy (MBE) and to demonstrate significant gains in UV/blue photonic detection by designing and fabricating atomically-tailored heteroepitaxial GaAlN/GaInN photocathode device structures. This NASA Explorer technology research program has focused on the development of photocathodes for Cherenkov and scintillation radiation detection. Support from the program allowed us to enhance our MBE system to include a nitrogen plasma source and a magnetic bearing turbomolecular pump for delivery and removal of high purity atomic nitrogen during GaAlN/GaInN film growth. Under this program we have also designed, built and incorporated a cesium activation stage. In addition, a connected UHV chamber with photocathode transfer/positioner components as well as a hybrid phototube stage was designed and built to make in-situ quantum efficiency measurements without ever having to remove the photocathodes from UHV conditions. Thus we have constructed a system with the capability to couple atomically-tailored MBE-grown photocathode heterostructures with real high gain readout devices for single photon detection evaluation.

Leopold, Daniel J.↗

Molecular modeling of polymer composite-analyte interactions in electronic nose sensors

We report a molecular modeling study to investigate the polymer-carbon black (CB) composite-analyte interactions in resistive sensors. These sensors comprise the JPL electronic nose (ENose) sensing array developed for monitoring breathing air in human habitats. The polymer in the composite is modeled based on its stereoisomerism and sequence isomerism, while the CB is modeled as uncharged naphthalene rings with no hydrogens. The Dreiding 2.21 force field is used for the polymer, solvent molecules and graphite parameters are assigned to the carbon black atoms. A combination of molecular mechanics (MM) and molecular dynamics (NPT-MD and NVT-MD) techniques are used to obtain the equilibrium composite structure by inserting naphthalene rings in the polymer matrix. Polymers considered for this work include poly(4-vinylphenol), polyethylene oxide, and ethyl cellulose. Analytes studied are representative of both inorganic and organic compounds. The results are analyzed for the composite microstructure by calculating the radial distribution profiles as well as for the sensor response by predicting the interaction energies of the analytes with the composites. c2003 Elsevier Science B.V. All rights reserved.

NASA Center JPL↗

Molecular modeling of polymer composite interactions with analytes in electronic nose sensors for environmental monitoring in International Space Station

We report a molecular modeling study to investigate the polymer-carbon black (CB) composite-analyte interactions in resistive sensors. These sensors comprise the JPL Electronic Nose (ENose) sensing array developed for monitoring breathing air in human habitats. The polymer in the composite is modeled based on its stereisomerism and sequence isomerism, while the CB is modeled as uncharged naphthalene rings (with no hydrogens). The Dreiding 2.21 force field is used for the polymer and solvent molecules and graphite parameters are assigned to the carbon black atoms. A combination of molecular mechanics (MM) and molecular dynamics (NPT-MD and NVT-MD) techniques are used to obtain the equilibrium composite structure by inserting naphthalene rings in the polymer matrix. Polymers considered for this work include poly(4- vinylphenol), polyethylene oxide, and ethyl cellulose. Analytes studied are representative of both inorganic (ammonia) and organic (methanol, toluene, hydrazine) compounds. The results are analyzed for the composite microstructure by calculating the radial distribution profiles as well as for the sensor response by predicting the interaction energies of the analytes with the composites.

electronic noise environmental monitoring polymer ↗

Recombination Rates of Electrons with Interstellar PAH Molecules

The goal of this project is to develop a general model for the recombination of electrons with PAH molecules in an interstellar environment. The model is being developed such that it can be applied to a small number of families of PAHs without reference to specific molecular structures. Special attention will be focused on modeling the approximately circular compact PAHs in a way that only depends on the number of carbon atoms.

Ballester, Jorge↗

Studies of Atomic Free Radicals Stored in a Cryogenic Environment

Impurity-Helium Solids are porous gel-like solids consisting of impurity atoms and molecules surrounded by thin layers of solid helium. They provide an ideal medium for matrix isolation of free radicals to prevent recombination and store chemical energy. In this work electron spin resonance, nuclear magnetic resonance, X-ray diffraction, and ultrasound techniques have all been employed to study the properties of these substances. Detailed studies via electron spin resonance of exchange tunneling chemical reactions involving hydrogen and deuterium molecular and atomic impurities in these solids have been performed and compared with theory. Concentrations of hydrogen approaching the quantum solid criterion have been produced. Structured studies involving X ray diffraction, ultrasound, and electron spin resonance have shown that the impurities in impurity helium solids are predominantly contained in impurity clusters, with each cluster being surrounded by thin layers of solid helium.

Lee, David M.↗

Simulation studies for surfaces and materials strength

Investigations were carried out in the following three areas. First, a simulation study was conducted to investigate the early stages of a nucleation and growth mechanism taking place on diamond surfaces. The energetically most favorable binding sites were calculated along with the binding energies for up to three carbon atoms deposited on the planes of a diamond crystal. Secondly, calculations were carried out to analyze energies and structural properties for restructured patterns of the surface of a diamond. Two different model functions, developed recently for carbon, were employed in the calculations. Lastly, a crack propagation process for the graphitic basal plane, was investigated using a molecular dynamics technique. Interactions among carbon atoms in the system were calculated using the Tersoff potential energy function.

Halicioglu, Timur↗

Model calculations for diffuse molecular clouds

A steady state isobaric cloud model is developed. The pressure, thermal, electrical, and chemical balance equations are solved simultaneously with a simple one dimensional approximation to the equation of radiative transfer appropriate to diffuse clouds. Cooling is mainly by CII fine structure transitions, and a variety of heating mechanisms are considered. Particular attention is given to the abundance variation of H2. Inhomogeneous density distributions are obtained because of the attenuation of the interstellar UV field and the conversion from atomic to molecular hyrodgen. The effects of changing the model parameters are described and the applicability of the model to OAO-3 observations is discussed. Good qualitative agreement with the fractional H2 abundance determinations has been obtained. The observed kinetic temperatures near 80 K can also be achieved by grain photoelectron heating. The problem of the electron density is solved taking special account of the various hydrogen ions as well as heavier ones.

Glassgold, A. E.↗

Friction of iron lubricated with aliphatic and aromatic hydrocarbons and halogenated analogs

The influence of oxygen and various organic molecules on the reduction of the friction of an iron (011) single crystal surface was investigated. A comparison was made between aliphatic and aromatic structures, all of which contained six carbon atoms, and among various halogen atoms. Results of the investigation indicate that hexane and benzene give similar friction coefficients over a range of loads except at very light loads. At light loads, the friction decreased with an increase in the load where the halogens fluorine and chlorine are incorporated into the benzene molecular structure; however, over the same load range when bromine and iodine were present, the friction was relatively unchanged. The aliphatic compound chlorohexane exhibited lower friction coefficients than the aromatic structure chlorobenzene at very light loads. With the brominated benzene structures, however, friction was essentially the same. Oxygen was more effective in reducing friction than were the simple hydrocarbons.

Buckley, D. H.↗

Abundance of atomic carbon /C I/ in dense interstellar clouds

The abundance of interstellar neutral atomic carbon is investigated by means of its ground state fine-structure line emission at 492 GHz using the 91.5 cm telescope of NASAs Kuiper Airborne Observatory. Atomic carbon is found to be very abundant in dense interstellar molecular clouds with column densities of about 10 to the 19th per sq cm. Because the observations have considerably greater column densities than current theories of carbon chemistry, it is suggested that the physical conditions of these clouds are not as simple as assumed in the models. Various situations are discussed which would lead to large C I abundances, including the possibility that the chemical lifetimes of the clouds are relatively short.

Phillips, T. G.↗

Far-infrared Spectroscopy of Interstellar Gas

Research results of far-infrared spectroscopy with the Kuiper Airborne Observatory are discussed. Both high and intermediate resolution have been successfully employed in the detection of many new molecular and atomic lines including rotational transition of hydrides such as OH, H2O, NH3 and HCl; high J rotational transitions of CO; and the ground state fine structure transitions of atomic carbon, oxygen, singly ionized carbon and doubly ionized oxygen and nitrogen. These transitions have been used to study the physics and chemistry of clouds throughout the galaxy, in the galactic center region and in neighboring galaxies. This discussion is limited to spectroscopic studies of interstellar gas.

Phillips, T. G.↗